2,7-dimethyloxepine

C8H10O — CID 578868

IUPAC2,7-dimethyloxepine
SMILESCC1=CC=CC=C(C)O1
InChIInChI=1S/C8H10O/c1-7-5-3-4-6-8(2)9-7/h3-6H,1-2H3
InChIKeySFVUIUUSVAMYPP-UHFFFAOYSA-N
MW122.17 g/mol
LogP2.38
Rot. Bonds

About 2,7-dimethyloxepine

2,7-dimethyloxepine (PubChem CID 578868) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 2,7-dimethyloxepine.

Molecular Properties

Compound Name2,7-dimethyloxepine
PubChem CID578868
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name2,7-dimethyloxepine
SMILESCC1=CC=CC=C(C)O1
InChIInChI=1S/C8H10O/c1-7-5-3-4-6-8(2)9-7/h3-6H,1-2H3
InChIKeySFVUIUUSVAMYPP-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyloxepin
CID 519274
2,4-Hexadiene, 2-ethoxy
CID 5352778
(E)-2-[(E)-but-2-en-2-yl]oxybut-2-ene
CID 22995033
2-Methoxyhexa-2,4-diene
CID 53903362
2-But-2-en-2-yloxybut-2-ene
CID 57003398
(2E,4Z)-2-methoxyhexa-2,4-diene
CID 60045714
4-Ethoxypenta-1,3-diene
CID 85783017
(Z)-2-[(Z)-but-2-en-2-yl]oxybut-2-ene
CID 87274103
(3Z)-3-[(3Z)-penta-1,3-dien-3-yl]oxypenta-1,3-diene
CID 88101928
3-Penta-1,3-dien-3-yloxypenta-1,3-diene
CID 88101932
(3E)-3-buta-1,3-dien-2-yloxypenta-1,3-diene
CID 88534344
(3E)-4-propan-2-yloxypenta-1,3-diene
CID 88903784

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloxepine?
The IUPAC name of 2,7-dimethyloxepine (CID 578868) is 2,7-dimethyloxepine.
What is the SMILES notation for 2,7-dimethyloxepine?
The canonical SMILES for 2,7-dimethyloxepine is CC1=CC=CC=C(C)O1.
What is the InChIKey of 2,7-dimethyloxepine?
The InChIKey is SFVUIUUSVAMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-7-5-3-4-6-8(2)9-7/h3-6H,1-2H3.
What are the key properties of 2,7-dimethyloxepine?
2,7-dimethyloxepine has a molecular weight of 122.17 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloxepine is sourced from PubChem (CID 578868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).